Jump to
S1C2
Energy calculated at CCD/6-31G(2df,p)
| hartrees |
Energy at 0K | -417.735909 |
Energy at 298.15K | -417.740069 |
HF Energy | -417.341735 |
Nuclear repulsion energy | 61.924973 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3933 |
3725 |
64.86 |
|
|
|
2 |
A' |
2412 |
2285 |
81.69 |
|
|
|
3 |
A' |
1190 |
1127 |
10.74 |
|
|
|
4 |
A' |
1156 |
1095 |
52.13 |
|
|
|
5 |
A' |
945 |
895 |
43.73 |
|
|
|
6 |
A' |
837 |
793 |
142.22 |
|
|
|
7 |
A" |
2415 |
2287 |
124.99 |
|
|
|
8 |
A" |
945 |
895 |
22.92 |
|
|
|
9 |
A" |
433 |
410 |
99.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7132.8 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 6756.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CCD/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
-0.106 |
-0.564 |
0.000 |
O2 |
-0.106 |
1.085 |
0.000 |
H3 |
0.772 |
1.465 |
0.000 |
H4 |
0.836 |
-0.846 |
1.025 |
H5 |
0.836 |
-0.846 |
-1.025 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6492 | 2.2108 | 1.4205 | 1.4205 |
O2 | 1.6492 | | 0.9571 | 2.3810 | 2.3810 | H3 | 2.2108 | 0.9571 | | 2.5290 | 2.5290 | H4 | 1.4205 | 2.3810 | 2.5290 | | 2.0507 | H5 | 1.4205 | 2.3810 | 2.5290 | 2.0507 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
113.361 |
|
O2 |
P1 |
H4 |
101.460 |
O2 |
P1 |
H5 |
101.460 |
|
H4 |
P1 |
H5 |
92.406 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/6-31G(2df,p)
| hartrees |
Energy at 0K | -417.736279 |
Energy at 298.15K | -417.740282 |
HF Energy | -417.341461 |
Nuclear repulsion energy | 61.859540 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3955 |
3747 |
106.21 |
|
|
|
2 |
A' |
2449 |
2320 |
65.85 |
|
|
|
3 |
A' |
1195 |
1132 |
84.78 |
|
|
|
4 |
A' |
1190 |
1127 |
58.52 |
|
|
|
5 |
A' |
951 |
901 |
20.51 |
|
|
|
6 |
A' |
832 |
788 |
111.55 |
|
|
|
7 |
A" |
2449 |
2319 |
96.16 |
|
|
|
8 |
A" |
966 |
915 |
4.41 |
|
|
|
9 |
A" |
278 |
264 |
91.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7132.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 6755.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CCD/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.038 |
-0.569 |
0.000 |
O2 |
0.038 |
1.089 |
0.000 |
H3 |
0.944 |
1.394 |
0.000 |
H4 |
-0.913 |
-0.786 |
1.025 |
H5 |
-0.913 |
-0.786 |
-1.025 |
Atom - Atom Distances (Å)
|
P1 |
O2 |
H3 |
H4 |
H5 |
P1 | | 1.6574 | 2.1618 | 1.4150 | 1.4150 |
O2 | 1.6574 | | 0.9562 | 2.3387 | 2.3387 | H3 | 2.1618 | 0.9562 | | 3.0416 | 3.0416 | H4 | 1.4150 | 2.3387 | 3.0416 | | 2.0502 | H5 | 1.4150 | 2.3387 | 3.0416 | 2.0502 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
O2 |
H3 |
108.623 |
|
O2 |
P1 |
H4 |
98.833 |
O2 |
P1 |
H5 |
98.833 |
|
H4 |
P1 |
H5 |
92.846 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability